FMO DATABASE

FMODB ID: N299Q

Calculation Name: 4LZ6-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4LZ6

Chain ID: A

ChEMBL ID:

UniProt ID: Q9KAX3

Base Structure: X-ray

Registration Date: 2023-09-26

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	446
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8006881.051533
FMO2-HF: Nuclear repulsion	7835075.374197
FMO2-HF: Total energy	-171805.677336
FMO2-MP2: Total energy	-172299.922002

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:3:GLN)

Summations of interaction energy for fragment #1(A:3:GLN)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-7.078	-14.49	14.574	1.774	-8.937	-0.005

Interaction energy analysis for fragmet #1(A:3:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.013 / q_NPA : 0.011

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	5	GLN	0	0.006	0.011	3.840	-1.948	1.214	-0.024	-1.828	-1.310	0.009
4	A	6	GLN	0	0.003	0.014	6.706	0.504	0.504	0.000	0.000	0.000	0.000
5	A	7	SER	0	0.058	0.012	7.928	0.103	0.103	0.000	0.000	0.000	0.000
6	A	8	GLU	-1	-0.939	-0.977	11.441	-0.101	-0.101	0.000	0.000	0.000	0.000
7	A	9	ARG	1	0.931	0.997	14.230	0.152	0.152	0.000	0.000	0.000	0.000
8	A	10	LEU	0	0.023	-0.011	14.165	0.027	0.027	0.000	0.000	0.000	0.000
9	A	11	GLY	0	-0.013	0.025	11.889	-0.014	-0.014	0.000	0.000	0.000	0.000
10	A	12	THR	0	-0.003	-0.027	12.774	0.112	0.112	0.000	0.000	0.000	0.000
11	A	13	GLU	-1	-0.740	-0.876	15.823	0.618	0.618	0.000	0.000	0.000	0.000
12	A	14	ALA	0	0.008	0.015	17.748	-0.016	-0.016	0.000	0.000	0.000	0.000
13	A	15	ILE	0	0.004	-0.028	20.126	-0.049	-0.049	0.000	0.000	0.000	0.000
14	A	16	PRO	0	-0.008	0.006	22.002	-0.001	-0.001	0.000	0.000	0.000	0.000
15	A	17	LYS	1	0.942	0.945	24.177	-0.176	-0.176	0.000	0.000	0.000	0.000
16	A	18	LEU	0	0.015	0.040	17.640	-0.030	-0.030	0.000	0.000	0.000	0.000
17	A	19	LEU	0	0.072	0.030	21.742	-0.014	-0.014	0.000	0.000	0.000	0.000
18	A	20	ARG	1	0.891	0.974	24.169	-0.184	-0.184	0.000	0.000	0.000	0.000
19	A	21	SER	0	0.005	-0.023	23.298	-0.019	-0.019	0.000	0.000	0.000	0.000
20	A	22	LEU	0	0.002	0.017	19.068	-0.024	-0.024	0.000	0.000	0.000	0.000
21	A	23	SER	0	-0.026	0.002	23.347	-0.017	-0.017	0.000	0.000	0.000	0.000
22	A	24	ILE	0	0.011	-0.025	26.448	-0.012	-0.012	0.000	0.000	0.000	0.000
23	A	25	PRO	0	-0.015	-0.019	24.307	-0.012	-0.012	0.000	0.000	0.000	0.000
24	A	26	ALA	0	0.076	0.033	25.701	-0.012	-0.012	0.000	0.000	0.000	0.000
25	A	27	MET	0	-0.061	-0.007	27.175	-0.010	-0.010	0.000	0.000	0.000	0.000
26	A	28	ILE	0	0.051	0.032	30.172	-0.006	-0.006	0.000	0.000	0.000	0.000
27	A	29	GLY	0	0.060	0.001	29.904	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	30	MET	0	-0.071	-0.034	29.118	0.003	0.003	0.000	0.000	0.000	0.000
29	A	31	PHE	0	0.069	0.002	31.143	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	32	VAL	0	-0.067	-0.004	33.070	-0.004	-0.004	0.000	0.000	0.000	0.000
31	A	33	MET	0	-0.008	-0.010	32.378	0.000	0.000	0.000	0.000	0.000	0.000
32	A	34	ALA	0	-0.009	0.000	34.635	0.000	0.000	0.000	0.000	0.000	0.000
33	A	35	LEU	0	-0.023	-0.025	36.848	0.000	0.000	0.000	0.000	0.000	0.000
34	A	36	TYR	0	0.018	-0.008	36.963	0.002	0.002	0.000	0.000	0.000	0.000
35	A	37	ASN	0	0.097	0.063	38.655	-0.004	-0.004	0.000	0.000	0.000	0.000
36	A	38	VAL	0	0.044	0.019	40.275	-0.003	-0.003	0.000	0.000	0.000	0.000
37	A	39	VAL	0	-0.043	-0.021	41.588	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	40	ASP	-1	-0.859	-0.920	41.758	-0.011	-0.011	0.000	0.000	0.000	0.000
39	A	41	THR	0	-0.056	-0.053	42.821	0.002	0.002	0.000	0.000	0.000	0.000
40	A	42	ILE	0	-0.081	-0.015	45.331	0.000	0.000	0.000	0.000	0.000	0.000
41	A	43	PHE	0	0.004	-0.004	44.967	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	44	ILE	0	-0.028	-0.009	43.931	0.000	0.000	0.000	0.000	0.000	0.000
43	A	45	SER	0	-0.094	-0.074	48.481	0.003	0.003	0.000	0.000	0.000	0.000
44	A	46	TYR	0	-0.050	-0.017	51.191	0.000	0.000	0.000	0.000	0.000	0.000
45	A	47	ALA	0	-0.048	-0.002	51.493	0.000	0.000	0.000	0.000	0.000	0.000
46	A	48	VAL	0	-0.052	-0.028	50.001	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	49	GLY	0	0.050	0.041	53.159	0.001	0.001	0.000	0.000	0.000	0.000
48	A	50	ILE	0	0.036	-0.010	52.342	0.001	0.001	0.000	0.000	0.000	0.000
49	A	51	GLU	-1	-0.790	-0.900	52.075	0.005	0.005	0.000	0.000	0.000	0.000
50	A	52	GLY	0	0.036	0.011	49.933	0.001	0.001	0.000	0.000	0.000	0.000
51	A	53	VAL	0	-0.013	0.005	47.726	0.001	0.001	0.000	0.000	0.000	0.000
52	A	54	ALA	0	0.024	0.023	47.213	0.003	0.003	0.000	0.000	0.000	0.000
53	A	55	GLY	0	0.087	0.041	47.261	0.002	0.002	0.000	0.000	0.000	0.000
54	A	56	VAL	0	-0.009	0.004	42.493	0.002	0.002	0.000	0.000	0.000	0.000
55	A	57	THR	0	-0.084	-0.050	42.803	0.004	0.004	0.000	0.000	0.000	0.000
56	A	58	ILE	0	-0.005	0.006	43.662	0.006	0.006	0.000	0.000	0.000	0.000
57	A	59	ALA	0	0.026	-0.008	41.504	0.003	0.003	0.000	0.000	0.000	0.000
58	A	60	PHE	0	0.031	-0.003	36.347	0.005	0.005	0.000	0.000	0.000	0.000
59	A	61	PRO	0	-0.044	-0.022	37.733	0.000	0.000	0.000	0.000	0.000	0.000
60	A	62	ILE	0	0.010	0.021	37.086	0.006	0.006	0.000	0.000	0.000	0.000
61	A	63	MET	0	0.039	0.017	32.293	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	64	MET	0	-0.082	-0.056	31.895	0.007	0.007	0.000	0.000	0.000	0.000
63	A	65	ILE	0	0.027	0.022	32.426	0.012	0.012	0.000	0.000	0.000	0.000
64	A	66	MET	0	0.000	0.019	30.307	0.004	0.004	0.000	0.000	0.000	0.000
65	A	67	MET	0	-0.035	-0.028	28.173	0.011	0.011	0.000	0.000	0.000	0.000
66	A	68	SER	0	-0.006	0.027	27.461	0.017	0.017	0.000	0.000	0.000	0.000
67	A	69	MET	0	0.015	0.021	26.553	0.023	0.023	0.000	0.000	0.000	0.000
68	A	70	ALA	0	-0.007	-0.021	24.208	0.013	0.013	0.000	0.000	0.000	0.000
69	A	71	GLY	0	0.066	0.046	23.058	0.000	0.000	0.000	0.000	0.000	0.000
70	A	72	ALA	0	-0.023	-0.014	22.607	0.026	0.026	0.000	0.000	0.000	0.000
71	A	73	LEU	0	-0.054	-0.036	20.428	0.029	0.029	0.000	0.000	0.000	0.000
72	A	74	GLY	0	-0.007	0.016	18.917	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	75	ILE	0	-0.009	-0.023	18.264	0.025	0.025	0.000	0.000	0.000	0.000
74	A	76	GLY	0	0.007	-0.025	17.752	0.048	0.048	0.000	0.000	0.000	0.000
75	A	77	GLY	0	0.021	0.009	14.714	0.076	0.076	0.000	0.000	0.000	0.000
76	A	78	ALA	0	0.002	-0.067	13.696	0.061	0.061	0.000	0.000	0.000	0.000
77	A	79	SER	0	0.014	-0.024	13.841	0.058	0.058	0.000	0.000	0.000	0.000
78	A	80	VAL	0	-0.074	-0.033	11.055	0.176	0.176	0.000	0.000	0.000	0.000
79	A	81	ILE	0	-0.058	-0.047	9.315	0.204	0.204	0.000	0.000	0.000	0.000
80	A	82	SER	0	0.020	0.068	10.167	-0.015	-0.015	0.000	0.000	0.000	0.000
81	A	83	ARG	1	0.942	0.976	10.798	-1.145	-1.145	0.000	0.000	0.000	0.000
82	A	84	ARG	1	0.821	0.882	6.635	-0.967	-0.967	0.000	0.000	0.000	0.000
83	A	85	LEU	0	0.027	0.008	5.144	-0.334	-0.334	0.000	0.000	0.000	0.000
84	A	86	GLY	0	0.015	0.042	7.143	-0.157	-0.157	0.000	0.000	0.000	0.000
85	A	87	GLU	-1	-0.987	-0.972	8.211	2.934	2.934	0.000	0.000	0.000	0.000
86	A	88	ARG	1	0.850	0.920	2.931	-2.521	-1.986	0.069	-0.116	-0.488	0.000
87	A	89	ARG	1	1.111	1.031	2.860	-7.177	-3.058	0.391	-2.400	-2.110	-0.020
88	A	90	GLY	0	-0.042	0.012	2.031	-0.971	-6.852	12.073	-3.099	-3.092	0.015
89	A	91	GLU	-1	-0.931	-0.981	2.210	3.922	-5.751	2.054	9.309	-1.691	-0.009
90	A	92	GLU	-1	-0.947	-0.999	3.777	1.520	1.846	0.011	-0.092	-0.246	0.000
91	A	93	ALA	0	0.012	0.002	5.550	-0.081	-0.081	0.000	0.000	0.000	0.000
92	A	94	ASN	0	0.036	-0.004	6.674	0.317	0.317	0.000	0.000	0.000	0.000
93	A	95	GLN	0	-0.029	0.001	7.968	-0.015	-0.015	0.000	0.000	0.000	0.000
94	A	96	VAL	0	0.069	-0.014	9.839	0.058	0.058	0.000	0.000	0.000	0.000
95	A	97	PHE	0	0.041	0.034	11.629	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	98	GLY	0	0.042	0.019	13.211	0.049	0.049	0.000	0.000	0.000	0.000
97	A	99	ASN	0	-0.012	-0.027	13.731	0.074	0.074	0.000	0.000	0.000	0.000
98	A	100	ILE	0	-0.053	0.005	15.198	0.084	0.084	0.000	0.000	0.000	0.000
99	A	101	LEU	0	-0.009	-0.028	16.870	0.011	0.011	0.000	0.000	0.000	0.000
100	A	102	THR	0	-0.047	0.005	18.610	0.014	0.014	0.000	0.000	0.000	0.000
101	A	103	VAL	0	0.071	0.010	20.167	0.004	0.004	0.000	0.000	0.000	0.000
102	A	104	ILE	0	0.006	0.013	20.123	0.003	0.003	0.000	0.000	0.000	0.000
103	A	105	LEU	0	-0.007	-0.011	22.367	0.006	0.006	0.000	0.000	0.000	0.000
104	A	106	VAL	0	-0.052	0.002	24.542	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	107	LEU	0	0.044	-0.009	25.995	0.002	0.002	0.000	0.000	0.000	0.000
106	A	108	SER	0	-0.074	-0.049	26.924	-0.004	-0.004	0.000	0.000	0.000	0.000
107	A	109	VAL	0	0.062	0.039	29.174	-0.004	-0.004	0.000	0.000	0.000	0.000
108	A	110	ILE	0	-0.018	0.017	29.631	0.005	0.005	0.000	0.000	0.000	0.000
109	A	111	GLY	0	0.015	0.004	32.445	0.006	0.006	0.000	0.000	0.000	0.000
110	A	112	PHE	0	0.071	0.030	33.736	0.001	0.001	0.000	0.000	0.000	0.000
111	A	113	ILE	0	-0.044	-0.033	34.183	0.000	0.000	0.000	0.000	0.000	0.000
112	A	114	SER	0	-0.064	-0.046	36.568	0.003	0.003	0.000	0.000	0.000	0.000
113	A	115	ALA	0	0.028	0.034	38.086	0.004	0.004	0.000	0.000	0.000	0.000
114	A	116	PHE	0	0.008	0.006	39.828	0.003	0.003	0.000	0.000	0.000	0.000
115	A	117	THR	0	-0.071	-0.037	40.740	0.002	0.002	0.000	0.000	0.000	0.000
116	A	118	LEU	0	-0.042	-0.038	38.978	0.001	0.001	0.000	0.000	0.000	0.000
117	A	119	LEU	0	0.044	0.046	40.976	0.005	0.005	0.000	0.000	0.000	0.000
118	A	120	GLY	0	0.064	0.027	43.002	0.004	0.004	0.000	0.000	0.000	0.000
119	A	121	PRO	0	-0.046	-0.014	45.035	0.004	0.004	0.000	0.000	0.000	0.000
120	A	122	ALA	0	0.022	-0.010	42.973	0.003	0.003	0.000	0.000	0.000	0.000
121	A	123	LEU	0	-0.033	0.008	43.957	0.003	0.003	0.000	0.000	0.000	0.000
122	A	124	GLN	0	0.017	0.001	46.051	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	125	LEU	0	-0.098	-0.021	46.376	0.002	0.002	0.000	0.000	0.000	0.000
124	A	126	PHE	0	-0.035	-0.064	47.346	0.005	0.005	0.000	0.000	0.000	0.000
125	A	127	GLY	0	-0.019	0.003	49.560	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	128	ALA	0	0.038	0.041	51.522	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	129	THR	0	0.031	0.021	52.452	0.000	0.000	0.000	0.000	0.000	0.000
128	A	130	SER	0	-0.013	-0.009	53.818	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	131	VAL	0	0.059	0.030	54.637	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	132	THR	0	0.051	0.000	50.648	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	133	GLN	0	-0.021	-0.011	49.762	0.002	0.002	0.000	0.000	0.000	0.000
132	A	134	GLY	0	0.037	0.019	49.174	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	135	TYR	0	0.063	0.042	49.073	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	136	ALA	0	0.028	0.002	45.190	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	137	THR	0	-0.054	-0.023	44.411	0.000	0.000	0.000	0.000	0.000	0.000
136	A	138	ASP	-1	-0.886	-0.953	44.605	-0.019	-0.019	0.000	0.000	0.000	0.000
137	A	139	TYR	0	-0.059	-0.033	39.627	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	140	LEU	0	0.013	-0.030	39.527	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	141	PHE	0	-0.004	0.001	39.713	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	142	PRO	0	0.012	0.018	39.731	-0.005	-0.005	0.000	0.000	0.000	0.000
141	A	143	ILE	0	0.012	-0.002	35.400	-0.006	-0.006	0.000	0.000	0.000	0.000
142	A	144	LEU	0	0.030	0.033	35.024	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	145	LEU	0	-0.053	0.062	35.000	-0.006	-0.006	0.000	0.000	0.000	0.000
144	A	146	GLY	0	-0.013	-0.004	33.913	-0.008	-0.008	0.000	0.000	0.000	0.000
145	A	147	SER	0	-0.038	-0.123	31.457	0.000	0.000	0.000	0.000	0.000	0.000
146	A	148	ILE	0	-0.031	-0.009	27.794	0.002	0.002	0.000	0.000	0.000	0.000
147	A	149	PHE	0	-0.001	-0.001	27.845	0.000	0.000	0.000	0.000	0.000	0.000
148	A	150	PHE	0	0.017	0.012	27.713	0.000	0.000	0.000	0.000	0.000	0.000
149	A	151	PHE	0	0.021	0.020	25.509	0.007	0.007	0.000	0.000	0.000	0.000
150	A	152	PHE	0	0.014	0.017	20.703	0.004	0.004	0.000	0.000	0.000	0.000
151	A	153	ALA	0	0.039	0.008	22.610	-0.006	-0.006	0.000	0.000	0.000	0.000
152	A	154	PHE	0	-0.006	-0.015	24.399	0.009	0.009	0.000	0.000	0.000	0.000
153	A	155	ALA	0	0.007	0.011	20.158	0.024	0.024	0.000	0.000	0.000	0.000
154	A	156	ALA	0	0.043	0.024	19.183	0.015	0.015	0.000	0.000	0.000	0.000
155	A	157	ASN	0	0.038	0.014	19.217	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	158	ASN	0	-0.086	-0.041	19.943	0.042	0.042	0.000	0.000	0.000	0.000
157	A	159	ILE	0	0.118	0.029	13.590	0.054	0.054	0.000	0.000	0.000	0.000
158	A	160	ILE	0	-0.003	0.054	15.524	0.032	0.032	0.000	0.000	0.000	0.000
159	A	161	ARG	1	0.883	0.951	17.087	-0.059	-0.059	0.000	0.000	0.000	0.000
160	A	162	SER	0	-0.189	-0.039	14.165	0.035	0.035	0.000	0.000	0.000	0.000
161	A	163	GLU	-1	-0.822	-0.878	12.242	-0.261	-0.261	0.000	0.000	0.000	0.000
162	A	164	GLY	0	-0.006	-0.020	13.314	0.077	0.077	0.000	0.000	0.000	0.000
163	A	165	ASN	0	-0.001	0.007	16.183	0.035	0.035	0.000	0.000	0.000	0.000
164	A	166	ALA	0	0.047	0.023	18.749	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	167	THR	0	-0.009	-0.023	21.654	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	168	PHE	0	0.048	0.009	18.836	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	169	ALA	0	0.041	0.027	22.171	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	170	MET	0	-0.042	0.040	23.530	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	171	VAL	0	-0.004	0.004	25.577	0.001	0.001	0.000	0.000	0.000	0.000
170	A	172	THR	0	-0.023	-0.033	23.208	0.000	0.000	0.000	0.000	0.000	0.000
171	A	173	MET	0	-0.092	-0.048	26.386	0.015	0.015	0.000	0.000	0.000	0.000
172	A	174	ILE	0	0.057	0.000	29.284	-0.008	-0.008	0.000	0.000	0.000	0.000
173	A	175	VAL	0	0.000	0.023	30.066	0.002	0.002	0.000	0.000	0.000	0.000
174	A	176	PRO	0	0.025	0.027	29.984	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	177	ALA	0	0.040	0.006	32.994	0.001	0.001	0.000	0.000	0.000	0.000
176	A	178	VAL	0	-0.025	0.011	34.827	0.000	0.000	0.000	0.000	0.000	0.000
177	A	179	LEU	0	0.026	0.041	34.292	0.001	0.001	0.000	0.000	0.000	0.000
178	A	180	ASN	0	-0.078	-0.092	36.192	-0.004	-0.004	0.000	0.000	0.000	0.000
179	A	181	ILE	0	0.023	0.058	38.165	0.007	0.007	0.000	0.000	0.000	0.000
180	A	182	LEU	0	-0.052	-0.030	40.128	0.000	0.000	0.000	0.000	0.000	0.000
181	A	183	LEU	0	-0.039	0.007	38.742	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	184	ASP	-1	-0.806	-0.932	41.249	-0.031	-0.031	0.000	0.000	0.000	0.000
183	A	185	VAL	0	-0.042	-0.025	43.597	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	186	LEU	0	-0.031	0.009	44.150	0.000	0.000	0.000	0.000	0.000	0.000
185	A	187	PHE	0	-0.001	-0.038	41.870	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	188	ILE	0	0.005	0.005	46.364	0.002	0.002	0.000	0.000	0.000	0.000
187	A	189	PHE	0	-0.047	-0.018	48.178	0.002	0.002	0.000	0.000	0.000	0.000
188	A	190	GLY	0	-0.004	0.013	49.734	0.000	0.000	0.000	0.000	0.000	0.000
189	A	191	LEU	0	-0.076	-0.017	47.971	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	192	ASN	0	0.018	0.005	51.351	0.003	0.003	0.000	0.000	0.000	0.000
191	A	193	MET	0	-0.035	-0.020	47.579	0.001	0.001	0.000	0.000	0.000	0.000
192	A	194	GLY	0	0.094	0.046	47.982	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	195	VAL	0	0.068	0.028	45.142	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	196	LEU	0	-0.042	-0.021	44.855	-0.003	-0.003	0.000	0.000	0.000	0.000
195	A	197	GLY	0	-0.015	-0.001	44.949	-0.004	-0.004	0.000	0.000	0.000	0.000
196	A	198	ALA	0	0.054	0.038	42.901	-0.004	-0.004	0.000	0.000	0.000	0.000
197	A	199	SER	0	-0.053	-0.016	40.071	-0.003	-0.003	0.000	0.000	0.000	0.000
198	A	200	ILE	0	-0.045	-0.031	39.140	-0.005	-0.005	0.000	0.000	0.000	0.000
199	A	201	ALA	0	0.064	0.050	40.083	-0.008	-0.008	0.000	0.000	0.000	0.000
200	A	202	THR	0	0.013	-0.005	35.322	-0.007	-0.007	0.000	0.000	0.000	0.000
201	A	203	VAL	0	0.005	0.013	34.814	0.000	0.000	0.000	0.000	0.000	0.000
202	A	204	ILE	0	0.019	0.000	34.175	-0.012	-0.012	0.000	0.000	0.000	0.000
203	A	205	ALA	0	-0.020	-0.031	34.050	-0.008	-0.008	0.000	0.000	0.000	0.000
204	A	206	GLN	0	0.006	-0.023	29.572	-0.017	-0.017	0.000	0.000	0.000	0.000
205	A	207	ALA	0	0.008	0.028	29.775	-0.014	-0.014	0.000	0.000	0.000	0.000
206	A	208	SER	0	-0.019	-0.018	29.783	-0.019	-0.019	0.000	0.000	0.000	0.000
207	A	209	VAL	0	-0.037	0.025	27.200	-0.009	-0.009	0.000	0.000	0.000	0.000
208	A	210	THR	0	-0.008	-0.034	24.908	-0.021	-0.021	0.000	0.000	0.000	0.000
209	A	211	GLY	0	-0.001	0.006	25.084	-0.028	-0.028	0.000	0.000	0.000	0.000
210	A	212	LEU	0	-0.009	-0.018	24.706	-0.031	-0.031	0.000	0.000	0.000	0.000
211	A	213	VAL	0	0.016	0.002	20.416	-0.023	-0.023	0.000	0.000	0.000	0.000
212	A	214	LEU	0	0.005	0.009	20.534	-0.044	-0.044	0.000	0.000	0.000	0.000
213	A	215	ARG	1	1.023	1.000	20.588	0.188	0.188	0.000	0.000	0.000	0.000
214	A	216	TYR	0	-0.020	-0.001	19.158	-0.045	-0.045	0.000	0.000	0.000	0.000
215	A	217	PHE	0	-0.001	-0.027	14.565	0.006	0.006	0.000	0.000	0.000	0.000
216	A	218	LEU	0	-0.102	-0.041	16.205	-0.118	-0.118	0.000	0.000	0.000	0.000
217	A	219	THR	0	0.020	0.001	18.175	-0.063	-0.063	0.000	0.000	0.000	0.000
218	A	220	GLY	0	0.022	0.028	18.310	0.023	0.023	0.000	0.000	0.000	0.000
219	A	221	LYS	1	0.848	0.944	13.993	0.946	0.946	0.000	0.000	0.000	0.000
220	A	222	SER	0	-0.020	-0.001	15.214	-0.019	-0.019	0.000	0.000	0.000	0.000
221	A	223	THR	0	-0.074	-0.081	13.011	-0.104	-0.104	0.000	0.000	0.000	0.000
222	A	224	LEU	0	0.008	-0.002	7.244	-0.083	-0.083	0.000	0.000	0.000	0.000
223	A	225	SER	0	-0.047	-0.010	6.506	-0.055	-0.055	0.000	0.000	0.000	0.000
224	A	226	LEU	0	0.066	0.045	8.580	0.288	0.288	0.000	0.000	0.000	0.000
225	A	227	HIS	0	-0.037	-0.008	10.681	0.041	0.041	0.000	0.000	0.000	0.000
226	A	228	TRP	0	0.016	-0.013	12.696	0.131	0.131	0.000	0.000	0.000	0.000
227	A	229	SER	0	-0.019	-0.008	16.209	0.014	0.014	0.000	0.000	0.000	0.000
228	A	230	ASP	-1	-0.839	-0.918	16.276	-0.488	-0.488	0.000	0.000	0.000	0.000
229	A	231	LEU	0	-0.119	-0.036	10.127	0.040	0.040	0.000	0.000	0.000	0.000
230	A	232	ARG	1	0.935	1.015	12.997	0.363	0.363	0.000	0.000	0.000	0.000
231	A	233	MET	0	0.045	0.005	15.062	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	234	LYS	1	0.985	0.972	17.568	0.076	0.076	0.000	0.000	0.000	0.000
233	A	235	GLY	0	0.003	0.010	15.572	0.014	0.014	0.000	0.000	0.000	0.000
234	A	236	SER	0	0.003	0.005	15.599	-0.008	-0.008	0.000	0.000	0.000	0.000
235	A	237	VAL	0	0.047	-0.007	12.060	0.057	0.057	0.000	0.000	0.000	0.000
236	A	238	ILE	0	0.008	0.039	15.445	0.018	0.018	0.000	0.000	0.000	0.000
237	A	239	LYS	1	0.993	0.976	18.551	-0.311	-0.311	0.000	0.000	0.000	0.000
238	A	240	GLU	-1	-0.806	-0.903	14.184	0.971	0.971	0.000	0.000	0.000	0.000
239	A	241	VAL	0	0.002	0.014	15.653	0.031	0.031	0.000	0.000	0.000	0.000
240	A	242	CYS	0	-0.013	-0.017	18.038	-0.019	-0.019	0.000	0.000	0.000	0.000
241	A	243	LEU	0	-0.050	-0.006	18.737	0.002	0.002	0.000	0.000	0.000	0.000
242	A	244	VAL	0	-0.028	0.006	17.049	-0.003	-0.003	0.000	0.000	0.000	0.000
243	A	245	GLY	0	0.013	-0.019	20.272	-0.020	-0.020	0.000	0.000	0.000	0.000
244	A	246	LEU	0	0.002	0.020	22.621	-0.027	-0.027	0.000	0.000	0.000	0.000
245	A	247	PRO	0	-0.045	-0.008	24.396	-0.022	-0.022	0.000	0.000	0.000	0.000
246	A	248	ALA	0	0.022	0.011	23.741	-0.020	-0.020	0.000	0.000	0.000	0.000
247	A	249	PHE	0	0.026	-0.004	25.711	-0.017	-0.017	0.000	0.000	0.000	0.000
248	A	250	VAL	0	0.057	0.078	28.136	-0.016	-0.016	0.000	0.000	0.000	0.000
249	A	251	GLN	0	-0.033	-0.013	27.852	0.009	0.009	0.000	0.000	0.000	0.000
250	A	252	GLN	0	0.018	0.022	29.607	0.000	0.000	0.000	0.000	0.000	0.000
251	A	253	SER	0	-0.020	-0.060	31.764	-0.004	-0.004	0.000	0.000	0.000	0.000
252	A	254	SER	0	-0.094	-0.054	33.596	0.001	0.001	0.000	0.000	0.000	0.000
253	A	255	ALA	0	0.045	0.021	35.389	-0.006	-0.006	0.000	0.000	0.000	0.000
254	A	256	SER	0	-0.015	-0.012	35.269	-0.005	-0.005	0.000	0.000	0.000	0.000
255	A	257	LEU	0	0.061	0.010	37.081	-0.007	-0.007	0.000	0.000	0.000	0.000
256	A	258	MET	0	-0.026	0.001	38.973	-0.006	-0.006	0.000	0.000	0.000	0.000
257	A	259	MET	0	-0.011	-0.047	38.891	-0.006	-0.006	0.000	0.000	0.000	0.000
258	A	260	ILE	0	0.038	0.039	40.002	-0.006	-0.006	0.000	0.000	0.000	0.000
259	A	261	ALA	0	-0.006	0.023	43.229	-0.005	-0.005	0.000	0.000	0.000	0.000
260	A	262	ILE	0	-0.010	0.009	43.093	-0.004	-0.004	0.000	0.000	0.000	0.000
261	A	263	ASN	0	0.054	0.032	43.762	-0.005	-0.005	0.000	0.000	0.000	0.000
262	A	264	SER	0	-0.016	-0.030	46.860	-0.003	-0.003	0.000	0.000	0.000	0.000
263	A	265	MET	0	-0.092	-0.040	48.118	-0.002	-0.002	0.000	0.000	0.000	0.000
264	A	266	LEU	0	-0.067	-0.032	50.182	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	267	LEU	0	-0.009	0.028	50.484	-0.002	-0.002	0.000	0.000	0.000	0.000
266	A	268	ARG	1	0.906	0.951	53.063	-0.041	-0.041	0.000	0.000	0.000	0.000
267	A	269	PHE	0	-0.030	0.006	55.504	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	270	GLY	0	0.021	-0.003	55.501	-0.002	-0.002	0.000	0.000	0.000	0.000
269	A	271	SER	0	-0.008	-0.008	54.328	0.001	0.001	0.000	0.000	0.000	0.000
270	A	272	ASP	-1	-0.811	-0.940	52.986	0.017	0.017	0.000	0.000	0.000	0.000
271	A	273	PHE	0	-0.027	-0.014	52.952	0.001	0.001	0.000	0.000	0.000	0.000
272	A	274	TYR	0	0.047	0.022	53.062	0.001	0.001	0.000	0.000	0.000	0.000
273	A	275	VAL	0	0.052	0.035	47.813	0.003	0.003	0.000	0.000	0.000	0.000
274	A	276	GLY	0	0.001	-0.003	48.153	0.002	0.002	0.000	0.000	0.000	0.000
275	A	277	VAL	0	-0.029	-0.017	49.362	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	278	PHE	0	0.046	0.037	45.081	0.005	0.005	0.000	0.000	0.000	0.000
277	A	279	GLY	0	0.020	0.003	44.277	0.002	0.002	0.000	0.000	0.000	0.000
278	A	280	LEU	0	-0.024	-0.026	43.876	0.002	0.002	0.000	0.000	0.000	0.000
279	A	281	VAL	0	-0.029	-0.009	44.874	0.001	0.001	0.000	0.000	0.000	0.000
280	A	282	GLN	0	0.016	0.005	40.732	0.005	0.005	0.000	0.000	0.000	0.000
281	A	283	ARG	1	0.924	0.956	39.694	-0.022	-0.022	0.000	0.000	0.000	0.000
282	A	284	ILE	0	0.062	0.053	40.784	-0.002	-0.002	0.000	0.000	0.000	0.000
283	A	285	MET	0	0.014	0.005	39.635	0.006	0.006	0.000	0.000	0.000	0.000
284	A	286	MET	0	0.005	-0.017	34.660	0.004	0.004	0.000	0.000	0.000	0.000
285	A	287	PHE	0	0.011	0.028	35.912	0.005	0.005	0.000	0.000	0.000	0.000
286	A	288	VAL	0	0.018	-0.016	36.949	0.003	0.003	0.000	0.000	0.000	0.000
287	A	289	MET	0	-0.023	0.017	34.600	0.013	0.013	0.000	0.000	0.000	0.000
288	A	290	MET	0	-0.076	-0.007	32.061	0.010	0.010	0.000	0.000	0.000	0.000
289	A	291	PRO	0	0.023	0.017	31.969	0.012	0.012	0.000	0.000	0.000	0.000
290	A	292	MET	0	0.045	0.032	32.068	0.009	0.009	0.000	0.000	0.000	0.000
291	A	293	MET	0	-0.012	0.016	29.626	0.013	0.013	0.000	0.000	0.000	0.000
292	A	294	GLY	0	0.035	-0.033	27.740	0.012	0.012	0.000	0.000	0.000	0.000
293	A	295	ILE	0	-0.057	-0.029	26.763	0.011	0.011	0.000	0.000	0.000	0.000
294	A	296	MET	0	0.012	0.007	23.504	0.022	0.022	0.000	0.000	0.000	0.000
295	A	297	GLN	0	-0.018	-0.028	23.111	0.023	0.023	0.000	0.000	0.000	0.000
296	A	298	ALA	0	0.028	0.035	21.993	-0.004	-0.004	0.000	0.000	0.000	0.000
297	A	299	MET	0	-0.068	0.050	20.827	0.034	0.034	0.000	0.000	0.000	0.000
298	A	300	GLN	0	-0.062	-0.019	18.687	0.021	0.021	0.000	0.000	0.000	0.000
299	A	301	PRO	0	0.059	0.038	15.529	0.067	0.067	0.000	0.000	0.000	0.000
300	A	302	ILE	0	0.085	0.062	15.589	0.070	0.070	0.000	0.000	0.000	0.000
301	A	303	VAL	0	-0.118	-0.045	16.793	0.083	0.083	0.000	0.000	0.000	0.000
302	A	304	GLY	0	-0.045	-0.070	14.987	0.035	0.035	0.000	0.000	0.000	0.000
303	A	305	TYR	0	0.024	0.030	10.983	0.116	0.116	0.000	0.000	0.000	0.000
304	A	306	ASN	0	-0.028	-0.062	12.418	0.230	0.230	0.000	0.000	0.000	0.000
305	A	307	TYR	0	-0.009	0.003	14.768	0.065	0.065	0.000	0.000	0.000	0.000
306	A	308	GLY	0	0.010	-0.026	11.488	-0.001	-0.001	0.000	0.000	0.000	0.000
307	A	309	ALA	0	0.041	-0.004	11.185	-0.137	-0.137	0.000	0.000	0.000	0.000
308	A	310	LYS	1	0.885	0.968	10.242	-1.684	-1.684	0.000	0.000	0.000	0.000
309	A	311	GLN	0	0.093	0.046	13.696	0.068	0.068	0.000	0.000	0.000	0.000
310	A	312	TYR	0	0.091	0.043	16.283	-0.169	-0.169	0.000	0.000	0.000	0.000
311	A	313	SER	0	-0.084	-0.052	19.468	-0.054	-0.054	0.000	0.000	0.000	0.000
312	A	314	ARG	1	0.924	0.974	19.506	-0.504	-0.504	0.000	0.000	0.000	0.000
313	A	315	LEU	0	0.093	0.068	18.813	-0.037	-0.037	0.000	0.000	0.000	0.000
314	A	316	ARG	1	0.925	0.961	21.132	-0.598	-0.598	0.000	0.000	0.000	0.000
315	A	317	GLU	-1	-0.947	-0.953	23.636	0.325	0.325	0.000	0.000	0.000	0.000
316	A	318	THR	0	-0.004	-0.005	21.807	-0.026	-0.026	0.000	0.000	0.000	0.000
317	A	319	VAL	0	0.028	0.016	23.162	-0.037	-0.037	0.000	0.000	0.000	0.000
318	A	320	MET	0	-0.020	-0.006	25.626	-0.030	-0.030	0.000	0.000	0.000	0.000
319	A	321	LEU	0	-0.039	-0.012	26.846	-0.032	-0.032	0.000	0.000	0.000	0.000
320	A	322	GLY	0	0.032	-0.107	27.280	-0.024	-0.024	0.000	0.000	0.000	0.000
321	A	323	PHE	0	0.043	0.005	28.108	-0.021	-0.021	0.000	0.000	0.000	0.000
322	A	324	LYS	1	0.955	0.979	30.974	-0.217	-0.217	0.000	0.000	0.000	0.000
323	A	325	VAL	0	-0.060	-0.031	29.783	-0.015	-0.015	0.000	0.000	0.000	0.000
324	A	326	ALA	0	0.062	0.038	31.456	-0.014	-0.014	0.000	0.000	0.000	0.000
325	A	327	THR	0	0.040	0.001	33.253	-0.012	-0.012	0.000	0.000	0.000	0.000
326	A	328	ILE	0	-0.021	-0.010	35.992	-0.010	-0.010	0.000	0.000	0.000	0.000
327	A	329	PHE	0	-0.027	-0.024	33.278	-0.010	-0.010	0.000	0.000	0.000	0.000
328	A	330	SER	0	-0.011	0.019	37.187	0.001	0.001	0.000	0.000	0.000	0.000
329	A	331	ILE	0	-0.034	-0.019	38.595	-0.007	-0.007	0.000	0.000	0.000	0.000
330	A	332	GLY	0	-0.015	0.009	40.383	-0.007	-0.007	0.000	0.000	0.000	0.000
331	A	333	ILE	0	0.026	0.012	37.368	-0.006	-0.006	0.000	0.000	0.000	0.000
332	A	334	PHE	0	0.003	-0.007	41.490	-0.004	-0.004	0.000	0.000	0.000	0.000
333	A	335	ALA	0	0.063	0.042	43.878	-0.004	-0.004	0.000	0.000	0.000	0.000
334	A	336	LEU	0	0.002	0.002	45.001	-0.004	-0.004	0.000	0.000	0.000	0.000
335	A	337	LEU	0	-0.018	-0.002	43.175	-0.004	-0.004	0.000	0.000	0.000	0.000
336	A	338	MET	0	-0.070	-0.042	46.416	0.000	0.000	0.000	0.000	0.000	0.000
337	A	339	LEU	0	-0.054	-0.022	49.052	-0.002	-0.002	0.000	0.000	0.000	0.000
338	A	340	PHE	0	-0.015	-0.008	49.309	-0.004	-0.004	0.000	0.000	0.000	0.000
339	A	341	PRO	0	0.025	0.027	50.647	-0.002	-0.002	0.000	0.000	0.000	0.000
340	A	342	GLU	-1	-0.874	-0.947	51.592	0.046	0.046	0.000	0.000	0.000	0.000
341	A	343	ALA	0	-0.028	-0.037	52.245	-0.001	-0.001	0.000	0.000	0.000	0.000
342	A	344	LEU	0	-0.001	0.012	46.967	-0.003	-0.003	0.000	0.000	0.000	0.000
343	A	345	LEU	0	-0.020	-0.008	50.785	-0.001	-0.001	0.000	0.000	0.000	0.000
344	A	346	ARG	1	0.918	0.962	53.540	-0.038	-0.038	0.000	0.000	0.000	0.000
345	A	347	VAL	0	-0.024	0.005	49.929	-0.003	-0.003	0.000	0.000	0.000	0.000
346	A	348	PHE	0	-0.014	-0.009	50.786	-0.002	-0.002	0.000	0.000	0.000	0.000
347	A	349	THR	0	-0.025	-0.025	54.510	0.001	0.001	0.000	0.000	0.000	0.000
348	A	350	ALA	0	0.033	0.026	58.018	-0.002	-0.002	0.000	0.000	0.000	0.000
349	A	351	ASP	-1	-0.896	-0.937	60.427	0.030	0.030	0.000	0.000	0.000	0.000
350	A	352	ARG	1	0.908	0.932	61.436	-0.028	-0.028	0.000	0.000	0.000	0.000
351	A	353	GLU	-1	-0.885	-0.978	62.206	0.044	0.044	0.000	0.000	0.000	0.000
352	A	354	VAL	0	0.054	0.027	56.753	0.002	0.002	0.000	0.000	0.000	0.000
353	A	355	ILE	0	-0.052	-0.015	57.073	0.002	0.002	0.000	0.000	0.000	0.000
354	A	356	GLN	0	-0.027	0.017	58.447	0.001	0.001	0.000	0.000	0.000	0.000
355	A	357	ALA	0	0.029	-0.009	57.687	0.003	0.003	0.000	0.000	0.000	0.000
356	A	358	GLY	0	-0.013	-0.003	55.128	0.002	0.002	0.000	0.000	0.000	0.000
357	A	359	VAL	0	-0.002	-0.018	52.943	0.001	0.001	0.000	0.000	0.000	0.000
358	A	360	SER	0	0.018	0.030	54.354	0.003	0.003	0.000	0.000	0.000	0.000
359	A	361	ALA	0	-0.025	-0.003	51.242	0.004	0.004	0.000	0.000	0.000	0.000
360	A	362	MET	0	-0.050	-0.037	49.371	0.005	0.005	0.000	0.000	0.000	0.000
361	A	363	HIS	0	0.082	0.066	49.871	0.001	0.001	0.000	0.000	0.000	0.000
362	A	364	ILE	0	-0.008	-0.008	49.824	0.004	0.004	0.000	0.000	0.000	0.000
363	A	365	LEU	0	0.004	0.010	46.007	0.004	0.004	0.000	0.000	0.000	0.000
364	A	366	PHE	0	0.046	0.015	42.934	0.007	0.007	0.000	0.000	0.000	0.000
365	A	367	CYS	0	0.041	0.015	45.156	0.004	0.004	0.000	0.000	0.000	0.000
366	A	368	VAL	0	-0.055	-0.010	41.841	0.003	0.003	0.000	0.000	0.000	0.000
367	A	369	THR	0	-0.003	-0.045	40.465	0.008	0.008	0.000	0.000	0.000	0.000
368	A	370	PHE	0	-0.025	-0.012	39.592	0.009	0.009	0.000	0.000	0.000	0.000
369	A	371	LEU	0	0.004	-0.011	39.473	0.008	0.008	0.000	0.000	0.000	0.000
370	A	372	ILE	0	-0.014	0.026	35.488	0.014	0.014	0.000	0.000	0.000	0.000
371	A	373	GLY	0	0.058	0.001	34.591	0.008	0.008	0.000	0.000	0.000	0.000
372	A	374	ALA	0	0.022	-0.010	32.118	0.011	0.011	0.000	0.000	0.000	0.000
373	A	375	GLN	0	0.031	0.012	31.588	0.013	0.013	0.000	0.000	0.000	0.000
374	A	376	ILE	0	-0.046	-0.014	30.298	-0.001	-0.001	0.000	0.000	0.000	0.000
375	A	377	VAL	0	-0.089	-0.029	27.610	0.010	0.010	0.000	0.000	0.000	0.000
376	A	378	ALA	0	0.011	0.001	26.909	0.027	0.027	0.000	0.000	0.000	0.000
377	A	379	GLY	0	0.024	0.017	26.817	0.023	0.023	0.000	0.000	0.000	0.000
378	A	380	GLY	0	0.043	0.019	23.869	0.006	0.006	0.000	0.000	0.000	0.000
379	A	381	LEU	0	-0.060	-0.018	22.079	0.049	0.049	0.000	0.000	0.000	0.000
380	A	382	TYR	0	0.020	0.002	22.985	0.000	0.000	0.000	0.000	0.000	0.000
381	A	383	GLN	0	-0.048	-0.039	21.336	0.017	0.017	0.000	0.000	0.000	0.000
382	A	384	SER	0	-0.019	-0.015	17.979	0.024	0.024	0.000	0.000	0.000	0.000
383	A	385	LEU	0	-0.043	-0.020	16.601	0.101	0.101	0.000	0.000	0.000	0.000
384	A	386	GLY	0	0.057	0.025	16.786	-0.039	-0.039	0.000	0.000	0.000	0.000
385	A	387	LYS	1	0.929	0.968	18.000	-0.769	-0.769	0.000	0.000	0.000	0.000
386	A	388	PRO	0	0.052	0.060	20.761	-0.032	-0.032	0.000	0.000	0.000	0.000
387	A	389	LYS	1	0.901	0.927	21.895	-0.580	-0.580	0.000	0.000	0.000	0.000
388	A	390	GLN	0	0.025	-0.002	25.520	0.015	0.015	0.000	0.000	0.000	0.000
389	A	391	ALA	0	0.039	0.030	25.721	-0.021	-0.021	0.000	0.000	0.000	0.000
390	A	392	LEU	0	-0.013	0.005	27.219	-0.026	-0.026	0.000	0.000	0.000	0.000
391	A	393	ILE	0	-0.019	-0.020	28.999	-0.019	-0.019	0.000	0.000	0.000	0.000
392	A	394	LEU	0	0.050	0.038	29.788	-0.014	-0.014	0.000	0.000	0.000	0.000
393	A	395	SER	0	-0.041	0.025	30.530	-0.022	-0.022	0.000	0.000	0.000	0.000
394	A	396	LEU	0	0.021	-0.008	32.362	-0.015	-0.015	0.000	0.000	0.000	0.000
395	A	397	SER	0	-0.014	-0.035	34.764	-0.008	-0.008	0.000	0.000	0.000	0.000
396	A	398	ARG	1	0.990	0.984	33.867	-0.163	-0.163	0.000	0.000	0.000	0.000
397	A	399	GLN	0	-0.056	-0.026	34.259	-0.020	-0.020	0.000	0.000	0.000	0.000
398	A	400	ILE	0	0.026	0.006	36.790	-0.009	-0.009	0.000	0.000	0.000	0.000
399	A	401	ILE	0	-0.008	-0.013	38.344	-0.006	-0.006	0.000	0.000	0.000	0.000
400	A	402	PHE	0	0.035	0.014	38.742	0.002	0.002	0.000	0.000	0.000	0.000
401	A	403	LEU	0	-0.001	0.032	40.940	-0.005	-0.005	0.000	0.000	0.000	0.000
402	A	404	ILE	0	0.028	0.016	42.911	-0.006	-0.006	0.000	0.000	0.000	0.000
403	A	405	PRO	0	-0.024	-0.021	43.704	-0.005	-0.005	0.000	0.000	0.000	0.000
404	A	406	LEU	0	0.041	0.026	46.453	-0.002	-0.002	0.000	0.000	0.000	0.000
405	A	407	VAL	0	0.003	0.000	46.433	-0.005	-0.005	0.000	0.000	0.000	0.000
406	A	408	LEU	0	-0.070	-0.046	47.765	-0.004	-0.004	0.000	0.000	0.000	0.000
407	A	409	ILE	0	-0.037	-0.014	49.737	-0.004	-0.004	0.000	0.000	0.000	0.000
408	A	410	LEU	0	-0.020	0.033	51.229	-0.002	-0.002	0.000	0.000	0.000	0.000
409	A	411	PRO	0	-0.003	-0.014	51.931	-0.003	-0.003	0.000	0.000	0.000	0.000
410	A	412	HIS	0	-0.045	0.015	54.668	-0.005	-0.005	0.000	0.000	0.000	0.000
411	A	413	ILE	0	-0.047	-0.048	56.585	0.001	0.001	0.000	0.000	0.000	0.000
412	A	414	PHE	0	0.079	0.060	56.130	0.001	0.001	0.000	0.000	0.000	0.000
413	A	415	GLY	0	0.007	0.011	57.308	-0.001	-0.001	0.000	0.000	0.000	0.000
414	A	416	LEU	0	0.016	0.014	54.116	0.002	0.002	0.000	0.000	0.000	0.000
415	A	417	SER	0	-0.013	-0.020	54.777	0.002	0.002	0.000	0.000	0.000	0.000
416	A	418	GLY	0	0.050	-0.042	52.758	0.004	0.004	0.000	0.000	0.000	0.000
417	A	419	VAL	0	-0.007	0.001	49.941	0.003	0.003	0.000	0.000	0.000	0.000
418	A	420	TRP	0	0.028	-0.020	49.507	0.004	0.004	0.000	0.000	0.000	0.000
419	A	421	TRP	0	0.027	0.016	49.316	0.006	0.006	0.000	0.000	0.000	0.000
420	A	422	ALA	0	0.012	0.016	47.834	0.006	0.006	0.000	0.000	0.000	0.000
421	A	423	PHE	0	-0.015	-0.019	43.696	0.005	0.005	0.000	0.000	0.000	0.000
422	A	424	PRO	0	-0.013	-0.008	44.893	0.007	0.007	0.000	0.000	0.000	0.000
423	A	425	ILE	0	0.009	0.001	45.464	0.006	0.006	0.000	0.000	0.000	0.000
424	A	426	ALA	0	0.001	0.019	42.556	0.007	0.007	0.000	0.000	0.000	0.000
425	A	427	ASP	-1	-0.889	-0.957	39.378	0.148	0.148	0.000	0.000	0.000	0.000
426	A	428	VAL	0	0.059	0.041	40.083	0.013	0.013	0.000	0.000	0.000	0.000
427	A	429	LEU	0	0.039	0.034	40.505	0.010	0.010	0.000	0.000	0.000	0.000
428	A	430	SER	0	0.014	0.015	36.810	0.013	0.013	0.000	0.000	0.000	0.000
429	A	431	PHE	0	-0.007	-0.017	36.686	0.018	0.018	0.000	0.000	0.000	0.000
430	A	432	ILE	0	0.014	-0.005	37.299	0.014	0.014	0.000	0.000	0.000	0.000
431	A	433	LEU	0	-0.036	-0.016	34.865	0.014	0.014	0.000	0.000	0.000	0.000
432	A	434	THR	0	0.008	-0.024	32.347	0.022	0.022	0.000	0.000	0.000	0.000
433	A	435	VAL	0	-0.077	-0.005	33.542	0.016	0.016	0.000	0.000	0.000	0.000
434	A	436	VAL	0	0.052	0.013	34.416	0.020	0.020	0.000	0.000	0.000	0.000
435	A	437	LEU	0	-0.101	-0.052	30.885	0.019	0.019	0.000	0.000	0.000	0.000
436	A	438	LEU	0	0.011	0.005	28.882	0.029	0.029	0.000	0.000	0.000	0.000
437	A	439	TYR	0	-0.112	-0.049	30.876	0.018	0.018	0.000	0.000	0.000	0.000
438	A	440	ARG	1	0.930	0.975	30.959	-0.329	-0.329	0.000	0.000	0.000	0.000
439	A	441	ASP	-1	-0.757	-0.873	26.871	0.465	0.465	0.000	0.000	0.000	0.000
440	A	442	ARG	1	0.977	1.014	28.755	-0.313	-0.313	0.000	0.000	0.000	0.000
441	A	443	ASN	0	-0.140	-0.108	24.734	0.012	0.012	0.000	0.000	0.000	0.000
442	A	444	VAL	0	0.091	0.058	23.818	0.052	0.052	0.000	0.000	0.000	0.000
443	A	445	PHE	0	0.031	0.002	25.046	0.008	0.008	0.000	0.000	0.000	0.000
444	A	446	PHE	0	-0.029	-0.015	22.874	-0.021	-0.021	0.000	0.000	0.000	0.000
445	A	447	LEU	0	-0.023	-0.019	27.799	0.011	0.011	0.000	0.000	0.000	0.000
446	A	448	LYS	1	0.993	1.015	29.878	-0.268	-0.268	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:GLN)